[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

C46H77O11P — CID 156973064

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156973064) has the molecular formula C46H77O11P and a molecular weight of 837.08 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156973064
• Molecular Formula: C46H77O11P
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.52
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C46H77O11P/c1-3-5-6-7-8-9-10-11-12-13-14-17-21-24-27-30-33-37-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)36-32-29-26-23-20-18-15-16-19-22-25-28-31-35-42(48)34-4-2/h11-12,14-15,17-19,22-24,26-28,31,42-44,47-49H,3-10,13,16,20-21,25,29-30,32-41H2,1-2H3,(H,52,53)/b12-11-,17-14-,18-15-,22-19-,26-23-,27-24-,31-28-/t42?,43-,44+/m0/s1
• InChIKey: QTOVPKMKNQOQHC-UOGARCJQSA-N
• XLogP: 10.41
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (CID 156973064) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is QTOVPKMKNQOQHC-UOGARCJQSA-N. The full InChI is InChI=1S/C46H77O11P/c1-3-5-6-7-8-9-10-11-12-13-14-17-21-24-27-30-33-37-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)36-32-29-26-23-20-18-15-16-19-22-25-28-31-35-42(48)34-4-2/h11-12,14-15,17-19,22-24,26-28,31,42-44,47-49H,3-10,13,16,20-21,25,29-30,32-41H2,1-2H3,(H,52,53)/b12-11-,17-14-,18-15-,22-19-,26-23-,27-24-,31-28-/t42?,43-,44+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 837.08 g/mol, XLogP of 10.41, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156973064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).